sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide

C75H77N12NaO15 — CID 160869100

About sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide (PubChem CID 160869100) has the molecular formula C75H77N12NaO15 and a molecular weight of 1409.50 g/mol. Its IUPAC name is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide
• PubChem CID: 160869100
• Molecular Formula: C75H77N12NaO15
• Molecular Weight: 1409.50 g/mol
• Exact Mass: 1408.55
• IUPAC Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide
• SMILES: CCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CN)c3)n1)COC2.CCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)COC2.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2COC3)c1.[Na+].[OH-]
• InChI: InChI=1S/C29H32N4O6.C24H24N4O4.C22H20N4O4.Na.H2O/c1-5-38-24(34)14-19-10-6-7-12-22(19)32-27(35)26-31-23-17-37-16-21(23)25(33-26)20-11-8-9-18(13-20)15-30-28(36)39-29(2,3)4;1-2-32-21(29)11-16-7-3-4-9-19(16)27-24(30)23-26-20-14-31-13-18(20)22(28-23)17-8-5-6-15(10-17)12-25;23-10-13-4-3-6-15(8-13)20-16-11-30-12-18(16)24-21(26-20)22(29)25-17-7-2-1-5-14(17)9-19(27)28;;/h6-13H,5,14-17H2,1-4H3,(H,30,36)(H,32,35);3-10H,2,11-14,25H2,1H3,(H,27,30);1-8H,9-12,23H2,(H,25,29)(H,27,28);;1H2/q;;;+1;/p-1
• InChIKey: SLNGZFJKGKMPMY-UHFFFAOYSA-M
• XLogP: 6.89
• TPSA: 402.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.50
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide?

The IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide (CID 160869100) is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide.

What is the SMILES notation for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide?

The canonical SMILES for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CN)c3)n1)COC2.CCOC(=O)Cc1ccccc1NC(=O)c1nc2c(c(-c3cccc(CNC(=O)OC(C)(C)C)c3)n1)COC2.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2COC3)c1.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide?

The InChIKey is SLNGZFJKGKMPMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N4O6.C24H24N4O4.C22H20N4O4.Na.H2O/c1-5-38-24(34)14-19-10-6-7-12-22(19)32-27(35)26-31-23-17-37-16-21(23)25(33-26)20-11-8-9-18(13-20)15-30-28(36)39-29(2,3)4;1-2-32-21(29)11-16-7-3-4-9-19(16)27-24(30)23-26-20-14-31-13-18(20)22(28-23)17-8-5-6-15(10-17)12-25;23-10-13-4-3-6-15(8-13)20-16-11-30-12-18(16)24-21(26-20)22(29)25-17-7-2-1-5-14(17)9-19(27)28;;/h6-13H,5,14-17H2,1-4H3,(H,30,36)(H,32,35);3-10H,2,11-14,25H2,1H3,(H,27,30);1-8H,9-12,23H2,(H,25,29)(H,27,28);;1H2/q;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide?

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide has a molecular weight of 1409.50 g/mol, XLogP of 6.89, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide is sourced from PubChem (CID 160869100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).